(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C20H17F6NO — CID 71351790

IUPAC(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC[C@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6NO/c1-2-12-11-27(16-8-4-7-15(10-16)20(24,25)26)18(28)17(12)13-5-3-6-14(9-13)19(21,22)23/h3-10,12,17H,2,11H2,1H3/t12-,17+/m0/s1
InChIKeyNNGYUMCCHLIOTR-YVEFUNNKSA-N
MW401.35 g/mol
LogP5.88
Rot. Bonds3

About (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 71351790) has the molecular formula C20H17F6NO and a molecular weight of 401.35 g/mol. Its IUPAC name is (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID71351790
Molecular FormulaC20H17F6NO
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCC[C@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6NO/c1-2-12-11-27(16-8-4-7-15(10-16)20(24,25)26)18(28)17(12)13-5-3-6-14(9-13)19(21,22)23/h3-10,12,17H,2,11H2,1H3/t12-,17+/m0/s1
InChIKeyNNGYUMCCHLIOTR-YVEFUNNKSA-N
XLogP5.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71341015
(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 811359
(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70482571
3-(4-bromophenyl)-4-ethyl-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 14050274
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
4-(2-ethylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 113188642
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 71351790) is (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is CC[C@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is NNGYUMCCHLIOTR-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H17F6NO/c1-2-12-11-27(16-8-4-7-15(10-16)20(24,25)26)18(28)17(12)13-5-3-6-14(9-13)19(21,22)23/h3-10,12,17H,2,11H2,1H3/t12-,17+/m0/s1.
What are the key properties of (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 401.35 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 71351790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).